Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

EAU : Summary

Code

EAU

One-letter code

X

Molecule name

3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(furan-2-yl)pyrazine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(furan-2-yl)pyrazine-2-carboxamide

Formula

C16 H21 N7 O2

Formal charge

0

Molecular weight

343.384 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=N)NC(=O)c1nc(c2occc2)c(nc1N)N3CCCCCC3
SMILES OpenEye OEToolkits 2.0.6 c1cc(oc1)c2c(nc(c(n2)C(=O)NC(=N)N)N)N3CCCCCC3
Canonical SMILES CACTVS 3.385 NC(=N)NC(=O)c1nc(c2occc2)c(nc1N)N3CCCCCC3
Canonical SMILES OpenEye OEToolkits 2.0.6 [H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2ccco2)N3CCCCCC3)N

IUPAC InChI

InChI=1S/C16H21N7O2/c17-13-12(15(24)22-16(18)19)20-11(10-6-5-9-25-10)14(21-13)23-7-3-1-2-4-8-23/h5-6,9H,1-4,7-8H2,(H2,17,21)(H4,18,19,22,24)

IUPAC InChI key

XDWIBAHBFLHWJO-UHFFFAOYSA-N
EAU

wwPDB Information

Atom count

46 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-15

Last modified at

2018-12-14

Status

Released

Obsoleted

Not Assigned